N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine

C25H30N4 — CID 56640269

IUPACN',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1cc2c3ccccc3n(CCc3ccccc3)c2cn1
InChIInChI=1S/C25H30N4/c1-28(2)15-8-14-26-18-21-17-23-22-11-6-7-12-24(22)29(25(23)19-27-21)16-13-20-9-4-3-5-10-20/h3-7,9-12,17,19,26H,8,13-16,18H2,1-2H3
InChIKeyMCECXXIUCXRFSO-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.47
Rot. Bonds9

About N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine

N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine (PubChem CID 56640269) has the molecular formula C25H30N4 and a molecular weight of 386.54 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine
PubChem CID56640269
Molecular FormulaC25H30N4
Molecular Weight386.54 g/mol
Exact Mass386.25
IUPAC NameN',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1cc2c3ccccc3n(CCc3ccccc3)c2cn1
InChIInChI=1S/C25H30N4/c1-28(2)15-8-14-26-18-21-17-23-22-11-6-7-12-24(22)29(25(23)19-27-21)16-13-20-9-4-3-5-10-20/h3-7,9-12,17,19,26H,8,13-16,18H2,1-2H3
InChIKeyMCECXXIUCXRFSO-UHFFFAOYSA-N
XLogP4.47
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine (CID 56640269) is N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine is CN(C)CCCNCc1cc2c3ccccc3n(CCc3ccccc3)c2cn1.
What is the InChIKey of N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine?
The InChIKey is MCECXXIUCXRFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4/c1-28(2)15-8-14-26-18-21-17-23-22-11-6-7-12-24(22)29(25(23)19-27-21)16-13-20-9-4-3-5-10-20/h3-7,9-12,17,19,26H,8,13-16,18H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine has a molecular weight of 386.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 56640269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).